2-(4-tert-butylphenoxy)-N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]acetamide

C31H31N3O2 — CID 6901085

IUPAC2-(4-tert-butylphenoxy)-N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C31H31N3O2/c1-31(2,3)25-16-20-29(21-17-25)36-23-30(35)33-32-22-24-14-18-28(19-15-24)34(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-22H,23H2,1-3H3,(H,33,35)/b32-22+
InChIKeyGJQOYAWGJQQXCK-WEMUVCOSSA-N
MW477.61 g/mol
LogP6.98
Rot. Bonds8

About 2-(4-tert-butylphenoxy)-N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]acetamide

2-(4-tert-butylphenoxy)-N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]acetamide (PubChem CID 6901085) has the molecular formula C31H31N3O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]acetamide
PubChem CID6901085
Molecular FormulaC31H31N3O2
Molecular Weight477.61 g/mol
Exact Mass477.24
IUPAC Name2-(4-tert-butylphenoxy)-N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C31H31N3O2/c1-31(2,3)25-16-20-29(21-17-25)36-23-30(35)33-32-22-24-14-18-28(19-15-24)34(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-22H,23H2,1-3H3,(H,33,35)/b32-22+
InChIKeyGJQOYAWGJQQXCK-WEMUVCOSSA-N
XLogP6.98
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butylphenoxy)-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 19173269
2-(4-tert-butylphenoxy)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 6368055
2-(4-tert-butylphenoxy)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 2353273
2-(4-tert-butylphenoxy)-N-[(Z)-(4-chlorophenyl)methylideneamino]acetamide
CID 5419819
2-[4-(2-phenylpropan-2-yl)phenoxy]-N-[(E)-(4-propoxyphenyl)methylideneamino]acetamide
CID 19189783
N-[(4-hydroxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
CID 135604431
N-tert-butyl-2-[4-[(Z)-[(2-phenoxyacetyl)hydrazinylidene]methyl]phenoxy]acetamide
CID 126003683
2-(4-tert-butylphenoxy)-N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]acetamide
CID 6141982
[4-[(Z)-[[2-(4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 31087564
2-phenoxy-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 92663646
N-[(E)-benzylideneamino]-2-(4-butoxyphenoxy)acetamide
CID 5334518
2-(4-tert-butylphenoxy)-N-[(E)-(3,4-difluorophenyl)methylideneamino]acetamide
CID 6901833

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]acetamide (CID 6901085) is 2-(4-tert-butylphenoxy)-N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]acetamide is CC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]acetamide?
The InChIKey is GJQOYAWGJQQXCK-WEMUVCOSSA-N. The full InChI is InChI=1S/C31H31N3O2/c1-31(2,3)25-16-20-29(21-17-25)36-23-30(35)33-32-22-24-14-18-28(19-15-24)34(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-22H,23H2,1-3H3,(H,33,35)/b32-22+.
What are the key properties of 2-(4-tert-butylphenoxy)-N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]acetamide?
2-(4-tert-butylphenoxy)-N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]acetamide has a molecular weight of 477.61 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6901085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).